N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-7-(3-methoxypropanamido)-N,1-dimethyl-2-phenyl-1H-1,3-benzodiazole-5-carboxamide

• ChemBase ID: 496134
• Molecular Formular: C27H32N6O3
• Molecular Mass: 488.58138
• Monoisotopic Mass: 488.25358891
• SMILES: n1(c(nc2c1c(NC(=O)CCOC)cc(C(=O)N(CCn1nc(cc1C)C)C)c2)c1ccccc1)C
• Canonical SMILES: COCCC(=O)Nc1cc(cc2c1n(C)c(n2)c1ccccc1)C(=O)N(CCn1nc(cc1C)C)C
• InChI: InChI=1S/C27H32N6O3/c1-18-15-19(2)33(30-18)13-12-31(3)27(35)21-16-22(28-24(34)11-14-36-5)25-23(17-21)29-26(32(25)4)20-9-7-6-8-10-20/h6-10,15-17H,11-14H2,1-5H3,(H,28,34)
• InChIKey: UJCMDKRKVRJXOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-7-(3-methoxypropanamido)-N,1-dimethyl-2-phenyl-1H-1,3-benzodiazole-5-carboxamide
• IUPAC Traditional name: N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-7-(3-methoxypropanamido)-N,1-dimethyl-2-phenyl-1,3-benzodiazole-5-carboxamide
• Synonyms: N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-7-[(3-methoxypropanoyl)amino]-N,1-dimethyl-2-phenyl-1H-benzimidazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.283283
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.6387146
• LogD (pH = 7.4): 2.6666842
• Log P: 2.6670568
• Molar Refractivity: 162.588 cm^3
• Polarizability: 54.21247 Å^3
• Polar Surface Area: 94.28 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 3.24
• LOG S: -7.03
• Polar Surface Area: 94.28 Å^2
• Rotatable Bonds: 8